CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-276.299605
Energy at 298.15K	-276.316768
Nuclear repulsion energy	322.077793

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3003	30.80
2	A	3132	2997	63.25
3	A	3128	2993	36.10
4	A	3124	2989	61.53
5	A	3124	2989	19.19
6	A	3123	2988	45.49
7	A	3087	2954	37.51
8	A	3071	2938	27.14
9	A	3055	2923	8.84
10	A	3053	2921	25.74
11	A	3050	2918	24.81
12	A	3050	2917	41.92
13	A	3041	2910	40.84
14	A	3032	2901	37.32
15	A	3018	2887	11.80
16	A	3005	2875	9.32
17	A	1541	1474	7.70
18	A	1534	1468	9.29
19	A	1532	1465	2.89
20	A	1525	1459	5.29
21	A	1524	1458	2.06
22	A	1522	1456	8.88
23	A	1518	1452	0.88
24	A	1512	1447	0.03
25	A	1500	1435	0.15
26	A	1438	1376	9.29
27	A	1436	1374	2.47
28	A	1434	1372	1.89
29	A	1415	1354	0.63
30	A	1398	1337	0.23
31	A	1394	1333	1.63
32	A	1350	1292	0.15
33	A	1339	1281	0.65
34	A	1315	1258	0.59
35	A	1298	1242	0.60
36	A	1269	1214	2.93
37	A	1209	1157	0.02
38	A	1188	1136	5.56
39	A	1184	1132	1.04
40	A	1105	1057	2.12
41	A	1077	1030	1.44
42	A	1062	1016	0.12
43	A	1047	1001	0.61
44	A	1009	965	4.54
45	A	979	937	3.37
46	A	951	910	2.49
47	A	896	857	1.24
48	A	874	836	0.76
49	A	831	795	0.27
50	A	780	746	4.27
51	A	745	713	2.26
52	A	503	481	0.30
53	A	435	416	0.21
54	A	376	360	0.17
55	A	321	307	0.04
56	A	296	284	0.00
57	A	262	251	0.01
58	A	244	233	0.01
59	A	214	205	0.03
60	A	151	145	0.01
61	A	106	102	0.01
62	A	76	72	0.00
63	A	62	59	0.01

Unscaled Zero Point Vibrational Energy (zpe) 48004.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 45925.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G*

A	B	C
0.19275	0.03635	0.03274

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.139	-0.211
H2	-0.588	0.114	-1.314
C3	-0.768	1.592	0.229
C4	-1.706	-0.769	0.289
C5	0.788	-0.419	0.245
C6	-3.092	-0.441	-0.264
C7	2.017	0.259	-0.363
C8	3.325	-0.417	0.044
H9	-0.759	1.671	1.324
H10	0.022	2.245	-0.159
H11	-1.722	1.997	-0.126
H12	-1.732	-0.734	1.389
H13	-1.460	-1.808	0.027
H14	0.826	-1.490	-0.004
H15	0.848	-0.363	1.343
H16	-3.832	-1.176	0.074
H17	-3.444	0.545	0.059
H18	-3.093	-0.451	-1.361
H19	2.053	1.315	-0.066
H20	1.928	0.254	-1.459
H21	4.192	0.083	-0.403
H22	3.458	-0.401	1.133
H23	3.345	-1.467	-0.274

Atom - Atom Distances (Å)

	C1	H2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.1028	1.5315	1.5379	1.5376	2.5878	2.5951	3.9435	2.1775	2.1884	2.1881	2.1612	2.1538	2.1557	2.1631	3.5276	2.9151	2.8337	2.8789	2.7952	4.7668	4.2810	4.2323
H2	1.1028		2.1441	2.1448	2.1459	2.7715	2.7771	4.1759	3.0680	2.4995	2.4991	3.0547	2.5005	2.5077	3.0572	3.7563	3.1987	2.5680	3.1584	2.5241	4.8660	4.7560	4.3642
C3	1.5315	2.1441		2.5420	2.5429	3.1267	3.1440	4.5636	1.0985	1.0952	1.0952	2.7727	3.4761	3.4782	2.7705	4.1320	2.8789	3.4790	2.8496	3.4509	5.2231	4.7591	5.1504
C4	1.5379	2.1448	2.5420		2.5190	1.5278	3.9178	5.0499	2.8152	3.5031	2.7978	1.1004	1.0993	2.6491	2.7925	2.1746	2.1913	2.1787	4.3132	4.1609	5.9998	5.2457	5.1302
C5	1.5376	2.1459	2.5429	2.5190		3.9131	1.5302	2.5454	2.8152	2.8009	3.5036	2.7850	2.6517	1.1004	1.1015	4.6841	4.3446	4.1997	2.1691	2.1577	3.5016	2.8141	2.8117
C6	2.5878	2.7715	3.1267	1.5278	3.9131		5.1582	6.4248	3.5251	4.1133	2.8001	2.1605	2.1487	4.0645	4.2554	1.0961	1.0955	1.0973	5.4400	5.2072	7.3043	6.6974	6.5184
C7	2.5951	2.7771	3.1440	3.9178	1.5302	5.1582		1.5277	3.5418	2.8222	4.1302	4.2557	4.0647	2.1473	2.1601	6.0383	5.4855	5.2548	1.0976	1.0997	2.1823	2.1792	2.1795
C8	3.9435	4.1759	4.5636	5.0499	2.5454	6.4248	1.5277		4.7619	4.2471	5.5975	5.2423	4.9839	2.7206	2.7981	7.1971	6.8377	6.5701	2.1523	2.1590	1.0960	1.0970	1.0970
H9	2.1775	3.0680	1.0985	2.8152	2.8152	3.5251	3.5418	4.7619		1.7709	1.7711	2.5956	3.7790	3.7774	2.5918	4.3720	3.1751	4.1423	3.1561	4.1197	5.4787	4.7019	5.4072
H10	2.1884	2.4995	1.0952	3.5031	2.8009	4.1133	2.8222	4.2471	1.7709		1.7615	3.7873	4.3194	3.8238	3.1203	5.1580	3.8667	4.2907	2.2353	3.0476	4.7036	4.5246	4.9830
H11	2.1881	2.4991	1.0952	2.7978	3.5036	2.8001	4.1302	5.5975	1.7711	1.7615		3.1235	3.8176	4.3210	3.7856	3.8160	2.2606	3.0654	3.8363	4.2591	6.2224	5.8452	6.1396
H12	2.1612	3.0547	2.7727	1.1004	2.7850	2.1605	4.2557	5.2423	2.5956	3.7873	3.1235		1.7554	3.0086	2.6062	2.5170	2.5175	3.0813	4.5430	4.7414	6.2426	5.2066	5.3920
H13	2.1538	2.5005	3.4761	1.0993	2.6517	2.1487	4.0647	4.9839	3.7790	4.3194	3.8176	1.7554		2.3085	3.0246	2.4544	3.0782	2.5365	4.7020	4.2359	5.9760	5.2340	4.8269
H14	2.1557	2.5077	3.4782	2.6491	1.1004	4.0645	2.1473	2.7206	3.7774	3.8238	4.3210	3.0086	2.3085		1.7565	4.6687	4.7311	4.2754	3.0631	2.5251	3.7371	3.0671	2.5337
H15	2.1631	3.0572	2.7705	2.7925	1.1015	4.2554	2.1601	2.7981	2.5918	3.1203	3.7856	2.6062	3.0246	1.7565		4.9161	4.5709	4.7797	2.5007	3.0659	3.7993	2.6191	3.1733
H16	3.5276	3.7563	4.1320	2.1746	4.6841	1.0961	6.0383	7.1971	4.3720	5.1580	3.8160	2.5170	2.4544	4.6687	4.9161		1.7643	1.7691	6.3917	6.1293	8.1358	7.4068	7.1909
H17	2.9151	3.1987	2.8789	2.1913	4.3446	1.0955	5.4855	6.8377	3.1751	3.8667	2.2606	2.5175	3.0782	4.7311	4.5709	1.7643		1.7698	5.5523	5.5906	7.6645	7.0491	7.0890
H18	2.8337	2.5680	3.4790	2.1787	4.1997	1.0973	5.2548	6.5701	4.1423	4.2907	3.0654	3.0813	2.5365	4.2754	4.7797	1.7691	1.7698		5.5922	5.0710	7.3668	7.0095	6.6074
H19	2.8789	3.1584	2.8496	4.3132	2.1691	5.4400	1.0976	2.1523	3.1561	2.2353	3.8363	4.5430	4.7020	3.0631	2.5007	6.3917	5.5523	5.5922		1.7562	2.4920	2.5211	3.0746
H20	2.7952	2.5241	3.4509	4.1609	2.1577	5.2072	1.0997	2.1590	4.1197	3.0476	4.2591	4.7414	4.2359	2.5251	3.0659	6.1293	5.5906	5.0710	1.7562		2.5038	3.0801	2.5243
H21	4.7668	4.8660	5.2231	5.9998	3.5016	7.3043	2.1823	1.0960	5.4787	4.7036	6.2224	6.2426	5.9760	3.7371	3.7993	8.1358	7.6645	7.3668	2.4920	2.5038		1.7700	1.7706
H22	4.2810	4.7560	4.7591	5.2457	2.8141	6.6974	2.1792	1.0970	4.7019	4.5246	5.8452	5.2066	5.2340	3.0671	2.6191	7.4068	7.0491	7.0095	2.5211	3.0801	1.7700		1.7687
H23	4.2323	4.3642	5.1504	5.1302	2.8117	6.5184	2.1795	1.0970	5.4072	4.9830	6.1396	5.3920	4.8269	2.5337	3.1733	7.1909	7.0890	6.6074	3.0746	2.5243	1.7706	1.7687

picture of 3-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H9	110.700	C1	C3	H10	111.769
C1	C3	H11	111.745	C1	C4	C6	115.151
C1	C4	H12	108.873	C1	C4	H13	108.367
C1	C5	C7	115.546	C1	C5	H14	108.471
C1	C5	H15	108.980	H2	C1	C3	107.852
H2	C1	C4	107.485	H2	C1	C5	107.589
C3	C1	C4	111.818	C3	C1	C5	111.903
C4	C1	C5	109.980	C4	C6	H16	110.870
C4	C6	H17	112.246	C4	C6	H18	111.126
C5	C7	C8	112.695	C5	C7	H19	110.183
C5	C7	H20	109.169	C6	C4	H12	109.503
C6	C4	H13	108.655	C7	C5	H14	108.322
C7	C5	H15	109.251	C7	C8	H21	111.497
C7	C8	H22	111.186	C7	C8	H23	111.210
C8	C7	H19	109.033	C8	C7	H20	109.435
H9	C3	H10	107.666	H9	C3	H11	107.678
H10	C3	H11	107.070	H12	C4	H13	105.887
H14	C5	H15	105.829	H16	C6	H17	107.229
H16	C6	H18	107.523	H17	C6	H18	107.625
H19	C7	H20	106.112	H21	C8	H22	107.628
H21	C8	H23	107.680	H22	C8	H23	107.445

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.111
2	H	0.144
3	C	-0.515
4	C	-0.300
5	C	-0.295
6	C	-0.514
7	C	-0.310
8	C	-0.508
9	H	0.159
10	H	0.168
11	H	0.168
12	H	0.153
13	H	0.155
14	H	0.150
15	H	0.149
16	H	0.166
17	H	0.168
18	H	0.164
19	H	0.161
20	H	0.156
21	H	0.165
22	H	0.165
23	H	0.164

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.001	-0.012	-0.045	0.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.397	0.300	-0.184
y	0.300	-47.798	0.207
z	-0.184	0.207	-47.394

Traceless
	x	y	z
x	-0.801	0.300	-0.184
y	0.300	0.097	0.207
z	-0.184	0.207	0.704

Polar
3z²-r²	1.408
x²-y²	-0.599
xy	0.300
xz	-0.184
yz	0.207

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.170	0.057	-0.002
y	0.057	10.593	-0.011
z	-0.002	-0.011	9.983

<r²> (average value of r²) Å²

<r²>	361.858
(<r²>)^1/2	19.023

All results from a given calculation for C₇H₁₆ (3-methylhexane)

using model chemistry: B3PW91/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C7H16 (3-methylhexane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₇H₁₆ (3-methylhexane)